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Ta2MnFeN4

Alexandria ALEX

Alex-ID: agm020065664 · Space group: Imma (#74)

Basic Information

Formula
Ta2MnFeN4
Alex-ID
agm020065664
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
170.40
ų
Cell a
6.2257
Å
Cell b
6.2257
Å
Cell c
6.1999
Å
α angle
60.14
°
β angle
60.14
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2MnFeN4
Ta
4.00 · 25.0%
Mn
2.00 · 12.5%
Fe
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2679
eV/atom
Formation energy
-0.6802
eV/atom
Corrected total energy
-157.1777
eV
Raw total energy
-157.1777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
5.3679
Total magnetisation
15.4008
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Mn3FeN4 Ta3N5 Mn2N Fe

Computed at

2024-10-22 12:06:20.007933

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020065664).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020065664
data_agm020065664
_cell_length_a     6.22575
_cell_length_b     6.22575
_cell_length_c     6.19988
_cell_angle_alpha  60.14362
_cell_angle_beta   60.14362
_cell_angle_gamma  90.17379
_cell_volume       170.40163
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ta1 Ta 0.00000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  Ta4 Ta 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  N1 N 0.25626 0.74383 0.48831 1.00000
  N2 N 0.25617 0.74374 0.01169 1.00000
  N3 N 0.74383 0.25626 0.98831 1.00000
  N4 N 0.74374 0.25617 0.51169 1.00000
  N5 N 0.25445 0.26836 0.48856 1.00000
  N6 N 0.73164 0.74555 0.01144 1.00000
  N7 N 0.26836 0.25445 0.98856 1.00000
  N8 N 0.74555 0.73164 0.51144 1.00000
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